6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

C28H28ClF3N8O3S — CID 176691841

About 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide

6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (PubChem CID 176691841) has the molecular formula C28H28ClF3N8O3S and a molecular weight of 649.10 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• PubChem CID: 176691841
• Molecular Formula: C28H28ClF3N8O3S
• Molecular Weight: 649.10 g/mol
• Exact Mass: 648.16
• IUPAC Name: 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide
• SMILES: CC(Nc1ccc(Cl)nc1C(=O)NS(C)=O)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CC4C(C3)C4c3ccn(C)n3)nc12
• InChI: InChI=1S/C28H28ClF3N8O3S/c1-13(33-20-5-6-21(29)34-24(20)25(41)37-44(4)43)15-9-14(28(30,31)32)10-16-23(15)35-27(39(3)26(16)42)40-11-17-18(12-40)22(17)19-7-8-38(2)36-19/h5-10,13,17-18,22,33H,11-12H2,1-4H3,(H,37,41)
• InChIKey: DRIIIIASBXZWIQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide (CID 176691841) is 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is CC(Nc1ccc(Cl)nc1C(=O)NS(C)=O)c1cc(C(F)(F)F)cc2c(=O)n(C)c(N3CC4C(C3)C4c3ccn(C)n3)nc12.

What is the InChIKey of 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

The InChIKey is DRIIIIASBXZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8O3S/c1-13(33-20-5-6-21(29)34-24(20)25(41)37-44(4)43)15-9-14(28(30,31)32)10-16-23(15)35-27(39(3)26(16)42)40-11-17-18(12-40)22(17)19-7-8-38(2)36-19/h5-10,13,17-18,22,33H,11-12H2,1-4H3,(H,37,41).

What are the key properties of 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide?

6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide has a molecular weight of 649.10 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3-methyl-2-[6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-6-(trifluoromethyl)quinazolin-8-yl]ethylamino]-N-methylsulfinylpyridine-2-carboxamide is sourced from PubChem (CID 176691841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).